[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium

C18H22Cl2NO+ — CID 7091513

IUPAC[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21Cl2NO/c1-3-13(2)21-12-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,21-22H,3,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyBQRBPWDQFAYRAI-ZDUSSCGKSA-O
MW339.29 g/mol
LogP3.59
Rot. Bonds6

About [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium

[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium (PubChem CID 7091513) has the molecular formula C18H22Cl2NO+ and a molecular weight of 339.29 g/mol. Its IUPAC name is [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium.

Molecular Properties

Compound Name[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium
PubChem CID7091513
Molecular FormulaC18H22Cl2NO+
Molecular Weight339.29 g/mol
Exact Mass338.11
IUPAC Name[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21Cl2NO/c1-3-13(2)21-12-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,21-22H,3,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyBQRBPWDQFAYRAI-ZDUSSCGKSA-O
XLogP3.59
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[(2R)-butan-2-yl]amino]-1,1-bis(4-chlorophenyl)ethanol
CID 1487207
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
CID 142471555
3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79130917
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
2-(butan-2-ylamino)-2-(4-chlorophenyl)propan-1-ol
CID 61049008
3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol
CID 155261588
2-(4-chlorophenyl)-3-methyl-1-(methylamino)butan-2-ol
CID 82040356
1-(4-chlorophenyl)-2,3-dimethylpentan-2-ol
CID 60918368
1,1-bis(4-chlorophenyl)-4-(dimethylamino)butan-1-ol
CID 52946911
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
1-chloro-4-[(4-chlorophenyl)-diethoxymethyl]benzene
CID 11186405

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium?
The IUPAC name of [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium (CID 7091513) is [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium.
What is the SMILES notation for [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium?
The canonical SMILES for [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium is CC[C@H](C)[NH2+]CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium?
The InChIKey is BQRBPWDQFAYRAI-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H21Cl2NO/c1-3-13(2)21-12-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,21-22H,3,12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium?
[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium has a molecular weight of 339.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium is sourced from PubChem (CID 7091513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).